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	hartrees
Energy at 0K	-342.986745
Energy at 298.15K	-342.989713
HF Energy	-342.986745
Nuclear repulsion energy	17.381584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2326	2300	31.48	266.26	0.01	0.02
2	A₁	970	960	14.34	2.21	0.00	0.01
3	E	2340	2314	48.16	100.57	0.75	0.86
3	E	2340	2314	48.17	100.60	0.75	0.86
4	E	1090	1078	8.65	4.98	0.75	0.86
4	E	1090	1078	8.65	4.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.132
H2	0.000	1.195	-0.659
H3	1.035	-0.597	-0.659
H4	-1.035	-0.597	-0.659

	P1	H2	H3	H4
P1		1.4333	1.4333	1.4333
H2	1.4333		2.0697	2.0697
H3	1.4333	2.0697		2.0697
H4	1.4333	2.0697	2.0697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	P1	H3	92.446		H2	P1	H4	92.446
H3	P1	H4	92.446

All results from a given calculation for PH₃ (Phosphine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	-0.110
2	H	0.037
3	H	0.037
4	H	0.037

	x	y	z	Total
	0.000	0.000	-0.600	0.600
CHELPG
AIM
ESP

	x	y	z
x	4.647	0.000	0.000
y	0.000	4.648	-0.000
z	0.000	-0.000	4.935

<r²>	15.589
(<r²>)^1/2	3.948

All results from a given calculation for PH3 (Phosphine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for PH₃ (Phosphine)